Table 3. Reaction energy (E(rxn)) per adsorbate calculated for each carboxylate adsorbed onto a 4 × 4 × 1 slab of Au(110)-(1 × 2) surface structure using the PBE functional (PBE), and the vdW-corrected PBE (PBE + vdW) according to eqn (11) a .
|
E(rxn) (eV) |
||
| (PBE) | (PBE + vdw) | |
| Propanoate | –0.85 | –1.04 |
| Trifluoroacetate | –0.97 | –1.14 |
| Acetate | –0.82 | –0.99 |
| Formate | –0.89 | –1.01 |
| 1-Propoxy | –0.22 | –0.64 |
aThe reaction energy of 1-propoxy was included as a reference to demonstrate the stronger effect of vdW interactions for alkoxides.